9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine

C36H42FN5O4Si — CID 174058210

About 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine

9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine (PubChem CID 174058210) has the molecular formula C36H42FN5O4Si and a molecular weight of 655.85 g/mol. Its IUPAC name is 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine.

Molecular Properties

• Compound Name: 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine
• PubChem CID: 174058210
• Molecular Formula: C36H42FN5O4Si
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.30
• IUPAC Name: 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine
• SMILES: COc1ccc(C(OCC2O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H42FN5O4Si/c1-35(2,3)47(5,6)46-28-21-30(42-23-39-31-32(38)40-34(37)41-33(31)42)45-29(28)22-44-36(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-17-19-27(43-4)20-18-26/h7-20,23,28-30H,21-22H2,1-6H3,(H2,38,40,41)/t28-,29?,30+/m0/s1
• InChIKey: HQDGCFLVDSMSDO-YFISABEZSA-N
• XLogP: 7.24
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine?

The IUPAC name of 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine (CID 174058210) is 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine.

What is the SMILES notation for 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine?

The canonical SMILES for 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine is COc1ccc(C(OCC2O[C@@H](n3cnc4c(N)nc(F)nc43)C[C@@H]2O[Si](C)(C)C(C)(C)C)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine?

The InChIKey is HQDGCFLVDSMSDO-YFISABEZSA-N. The full InChI is InChI=1S/C36H42FN5O4Si/c1-35(2,3)47(5,6)46-28-21-30(42-23-39-31-32(38)40-34(37)41-33(31)42)45-29(28)22-44-36(24-13-9-7-10-14-24,25-15-11-8-12-16-25)26-17-19-27(43-4)20-18-26/h7-20,23,28-30H,21-22H2,1-6H3,(H2,38,40,41)/t28-,29?,30+/m0/s1.

What are the key properties of 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine?

9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine has a molecular weight of 655.85 g/mol, XLogP of 7.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine is sourced from PubChem (CID 174058210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).